DSpace Arşivi :: by Yazar "Er, Mustafa" değerine göre listeleniyor

Yazar "Er, Mustafa" seçeneğine göre listele

Listeleniyor 1 - 20 / 31

5-Benzyl-4-[3-(1H-imidazol-1-yl)propyl]-2H-1,2,4-triazol-3(4H)-ones: Synthesis, spectroscopic characterization, crystal structure and a comparison of theoretical and experimental IR results by DFT calculations
(Elsevier, 2009) Unver, Yasemin; Sancak, Kemal; Tanak, Hasan; Degirmencioglu, Ismail; Dugdu, Esra; Er, Mustafa; Isik, Samil
The synthesis and structural properties of novel compounds, 5-Benzyl-4-[3-(1H-imidazol-1-yl)propyl]-2H-1,2,4-triazol-3(4H)-ones (3a-c) have been described. These products were obtained by the reaction of ethyl 2-[1-ethoxy-2-(phenyl or substituted phenyl)ethylidene]hydrazinecarboxylates (1) and N-(3-aminopropyl)imidazol (2). The structures of compounds 3a-c have been inferred through UV-vis, IR, H-1/C-13 NMR, mass spectrometry, elemental analyses, and X-ray crystallography. DFT level 6-31G*(d,p) calculations provided structural information and IR data that were in good agreement with experimental results for compound 3a. Additionally, the electronic structure of compound 3a has been studied by DFT level 6-31G*(d,p) calculations using the X-ray data. (C) 2009 Elsevier B.V. All rights reserved.
Benzotiyazol ve 1,3,4-tiyadiazol içeren tek kristalin sentezi ve teorik olarak incelenmesi
(2019) Karakurt, Tuncay; Tahtacı, Hakan; Er, Mustafa
Bu çalışmada tiyadiazol ve benzotiyazol halkası içeren 3-((5-amino-1,3,4-tiyadiazol-2- il)metil)benzo[d]tiyazol-2(3H)-on bileşiğinin yapısı, X-ışını kırınım yöntemi ve IR, NMR spektroskopik yöntemler kullanılarak aydınlatılmıştır. Deneysel çalışmalara destek olması amacı ile de B3LYP metodu ve 6-31G(d,p) temel seti kullanılarak teorik çalışmalar yapılarak bazı yapısal parametreler hesaplanmıştır. Özellikle kristalin reaktif bölgelerini incelemek için kısmi atom yükü ve moleküler elektrostatik potansiyel (MEP) ve Hirshfeld yüzey analizleri yapıldı. Son olarak da AIM yük analizi kullanılarak moleküller arası etkileşimlerin özellikleri incelenmiştir. Hesaplanan sonuçların, X-ışını verileriyle uyumlu olduğu görülmüştür.
DBU-catalyzed condensation of metal free and metallophthalocyanines containing thiazole and azine moieties: Synthesis, characterization and electrochemical properties
(Elsevier Science Sa, 2013) Dede, Gokhan; Bayrak, Riza; Er, Mustafa; Ozkaya, Ali Riza; Degirmencioglu, Ismail
Schiff base that contains carbothioamide moiety, substituted thiazole derivative, novel phthalonitrile compound and its corresponding metal free and metal phthalocyanines (Zn(II), Ni(II), Co(II) and Cu(II)) were synthesized and characterized for the first time. The solubility of these novel phthalocyanines were high in organic solvents and they did not aggregate in chloroform within the concentration range of 1.6 x 10(-5)-4 x 10(-6) M. Electrochemical properties of the phthalocyanines have been examined by cyclic voltammetry, square wave voltammetry and in situ UV-vis spectroelectrochemistry on Pt in dimethylsulfoxide/tetrabutylammonium perchlorate. These measurements suggested that the compounds display subsequent ligand- and/or metal-based one-electron reduction and oxidation processes. Cobalt complex showed both metal-based and ring-based one-electron redox processes, while the other complexes displayed only ring-based one-electron couples. It was observed that the redox processes of metal free, Zn(II), Ni(II) and Cu(II) phthalocyanines are coupled by aggregation phenomenon, whereas those CoPc are not, probably due to the difference in their axial coordinating properties. (C) 2013 Elsevier B. V. All rights reserved.
Design, Synthesis, SAR and Molecular Modeling Studies of Novel Imidazo[2,1-b][1,3,4]Thiadiazole Derivatives as Highly Potent Antimicrobial Agents
(Wiley-V C H Verlag Gmbh, 2018) Tahtaci, Hakan; Karacik, Hatice; Ece, Abdulilah; Er, Mustafa; Seker, Mine Gul
In this study, a novel series of phenyl substituted imidazo[2,1-b][1,3,4]thiadiazole derivatives were synthesized, characterized and explored for antibacterial activity against Gram-negative Escherichia coli, Gram-positive Staphylococcus aureus and Bacillus subtilis and antifungal activity against Candida albicans. Most of the synthesized compounds exhibited remarkable antimicrobial activities, some of which being ten times more potent than positive controls. The most promising compound showed excellent activity with MIC value of 0.03g/ml against both S. aureus and B. subtilis (MIC values of positive compound Chloramphenicol are 0.4g/ml and 0.85g/ml, respectively). Furthermore, structure-activity relationship was also investigated with the help of computational tools. Some physicochemical and ADME properties of the compounds were calculated too. The combination of electronic structure calculations performed at PM6 level and molecular docking simulations using Glide extra-precision mode showed that the hydrophobic nature of keto aryl ring with no electron withdrawing substituents at para position enhances activity while electron-donating substituents at the second aryl ring is detrimental to activity.
An integrated approach towards the development of novel antifungal agents containing thiadiazole: synthesis and a combined similarity search, homology modelling, molecular dynamics and molecular docking study
(Springeropen, 2018) Er, Mustafa; Abounakhla, Abdulati Miftah; Tahtaci, Hakan; Bawah, Ali Hasin; Cinaroglu, Suleyman Selim; Onaran, Abdurrahman; Ece, Abdulilah
BackgroundThis study aims to synthesise and characterise novel compounds containing 2-amino-1,3,4-thiadiazole and their acyl derivatives and to investigate antifungal activities. Similarity search, molecular dynamics and molecular docking were also studied to find out a potential target and enlighten the inhibition mechanism.ResultsAs a first step, 2-amino-1,3,4-thiadiazole derivatives (compounds 3 and 4) were synthesised with high yields (81 and 84%). The target compounds (6a-n and 7a-n) were then synthesised with moderate to high yields (56-87%) by reacting 3 and 4 with various acyl chloride derivatives (5a-n). The synthesized compounds were characterized using the IR, H-1-NMR, C-13-NMR, Mass, X-ray (compound 7n) and elemental analysis techniques. Later, the in vitro antifungal activities of the synthesised compounds were determined. The inhibition zones exhibited by the compounds against the tested fungi, their minimum fungicidal activities, minimum inhibitory concentration and the lethal dose values (LD50) were determined. The compounds exhibited moderate to high levels of activity against all tested pathogens. Finally, in silico modelling was used to enlighten inhibition mechanism using ligand and structure-based methods. As an initial step, similarity search was carried out and the resulting proteins that belong to Homo sapiens were used as reference in sequence similarity search to find the corresponding amino acid sequences in target organisms. Homology modelling was used to construct the protein structure. The stabilised protein structure obtained from molecular dynamics simulation was used in molecular docking.ConclusionThe overall results presented here might be a good starting point for the identification of novel and more active compounds as antifungal agents.
The microwave-assisted synthesis and structural characterization of novel, dithia-bridged polymeric phthalocyanines containing a substituted thiophenylamine Schiff base
(Elsevier Sci Ltd, 2009) Degirmencioglu, Ismail; Bayrak, Riza; Er, Mustafa; Serbest, Kerim
Novel polymeric metal-free and metallo(Cu(II), Co(II), Ni(II), Zn(II) and Pb(II))-phthalocyanine complexes were synthesized using microwave irradiation and the products were purified by several (crystallization and preparative thin layer) techniques. The newly prepared compounds were characterized by a combination of elemental analyses, IR, H-1/C-13 NMR,H-1-H-1 COSY, MS and UV-Vis spectroscopy. In order to better understand the spectroscopy data (especially for H-1/C-13 NMR and H-1-H-1 COSY techniques), computational calculations were used for characterization at DFT/6-31G(d) level. The electronic spectra exhibited an intense pi -> pi* transition with characteristic Q and B bands of the phthalocyanine core. (C) 2009 Elsevier Ltd. All rights reserved.
New olefinic centred binuclear clamshell type phthalocyanines: Design, synthesis, structural characterisation, the stability and the change in the electron cloud at olefine-based symmetrical diphthalonitrile fragment by the combined application of UV-Vis electronic structure and theoretical methods
(Pergamon-Elsevier Science Ltd, 2011) Degirmencioglu, Ismail; Bayrak, Riza; Er, Mustafa; Serbest, Kerim
The olefinic centred Schiff base (3) was obtained from the condensation of substituted dialdehyde (1) with 2-amino-4-methylphenol (2) in a 1:2 ratio. The diphthalonitrile derivative (5) was prepared by the reaction of 4-nitrophthalonitrile (4) and compound (3) in dry dimethylformamide/potassium carbonate. The key product (5) was obtained by nucleophilic substitution of an activated nitro group into an aromatic ring. The cyclotetramerization of compound (5) with phthalonitrile (6) in 1:6.15 ratio gave the expected metal-free phthalocyanine of clamshell type (7), and with metal salts of Zn(II), Ni(II), Co(II) and Cu(II) gave metallophthalocyanines of clamshell types (8-11), respectively in dimethylaminoethano1/1,8-diazabycyclo[5.4.0]undec-7-ene system. The products were purified by several techniques such as crystallization and preparative thin layer chromatography. The newly prepared compounds were characterised by a combination of elemental analyses, IR, H-1/C-13 NMR, MS and UV-Vis spectroscopy. (C) 2011 Elsevier Ltd. All rights reserved.
Novel 2-amino-1,3,4-thiadiazoles and their acyl derivatives: Synthesis, structural characterization, molecular docking studies and comparison of experimental and computational results
(Elsevier Science Bv, 2016) Er, Mustafa; Isildak, Gamze; Tahtaci, Hakan; Karakurt, Tuncay
This study aims to synthesize and characterize compounds containing 2-amino-1,3,4-thiadiazole and compare experimental results to theoretical results. For this purpose, firstly mono, di and tetra 2-amino-1,3,4-thiadiazole compounds (2a-c, 14, 20 and 25) were synthesized in relatively high yields (74-87%). The target compounds (3-11, 15-17, 21-23 and 26-28) were then synthesized in moderate to high yields (65-85%) from the reactions of 2-amino-1,3,4-thiadiazole compounds with various acyl chloride derivatives. The structures of all synthesized compounds were elucidated by IR, H-1 NMR, C-13 NMR, elemental analyses and mass spectroscopy techniques. The structures of 2b (C9H8N4O2S) and 2c (C11H13N3O2S) were also elucidated by X-ray diffraction analysis. Lastly, IR spectrum, H-1 NMR and C-13 NMR chemical shift values, frontier molecular orbital (FMO) values of these molecules containing heteroatoms were examined using the Becke-3- Lee-Yang-Parr (B3LYP) method with the 6-31G(d) basis set. Two different molecular structures containing 2-amino-1,3,4-thiadiazole (2b, 2c) were used in our study to examine these properties. Also, compounds 2b and 2c form a stable complex with beta-Lactamase as can be understood from the binding affinity values and the results show that the compound might inhibit the beta-Lactamase enzyme. It was found that theoretical and experimental results obtained in the experiment were compatible with each other and with the values found in the literature. (C) 2016 Elsevier B.V. All rights reserved.
Novel aldehyde and thiosemicarbazone derivatives: Synthesis, spectroscopic characterization, structural studies and molecular docking studies
(Elsevier, 2016) Karakurt, Tuncay; Tahtaci, Hakan; Subasi, Nuriye Tuna; Er, Mustafa; Agar, Erbil
In this study our purpose is that, synthesis and characterization of compounds containing the aldehyde and thiosemicarbazone groups and comparison of the theoretical results with the experimental results. The structures of all synthesized compounds were elucidated by IR, H-1 NMR, C-13 NMR, elemental analyses techniques. The structure of compound (4) (C9H8N4O2S) was also elucidated by X-ray diffraction analysis. In addition, the theoretical IR spectrum, H-1 NMR and C-13 NMR chemical shift values, frontier molecular orbital values (FMO) of these molecules were analyzed by using Becke-3- Lee-Yang-Parr (B3LYP) method with LanL2DZ basis set. Finally, molecular docking studies were performed on synthesized compounds using the 4DKI beta-lactam protein structure to determine the potential binding mode of inhibitors. (C) 2016 Elsevier B.V. All rights reserved.
A Novel Class Substituted Imidazo[2,1-b][1,3,4]thiadiazole Derivatives: Synthesis, Characterization, In Vitro Biological Activity, and Potential Inhibitors Design Studies
(Wiley-V C H Verlag Gmbh, 2019) Er, Mustafa; Ahmadov, Farid; Karakurt, Tuncay; Direkel, Sahin; Tahtaci, Hakan
In this study, imidazo[2,1-b][1,3,4]thiadiazole derivatives were designed and synthesized. All of the synthesized compounds were characterized by H-1 and C-13 nuclear magnetic resonance (H-1 NMR and C-13 NMR), fourier-transform infrared spectroscopy (FT-IR), elemental analysis, mass spectrometry, and X-ray diffraction. The synthesized compounds were tested for antileishmanial activity against two Leishmania species and antibacterial activity against nine bacterial species in the study. It was observed that 2-(4-Fluorobenzylthio)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole (5) had the highest antileishmanial activity (MIC: 625 mu g/mL). Also, 4-(2-(4-fluorobenzylthio)imidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile (10), 2-(4-fluorobenzylthio)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole (11), and 4-(2-(4-methoxybenzyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile (25) were found to be effective at different studied concentrations. PyRx software, which uses a Lamarckian genetics algorithm, was utilized to find the affinity values of all compounds in molecular docking simulations. Pharmacokinetic properties and toxicities of the ligands were then researched using PROTOX (a webserver for the prediction of oral toxicities of small molecules) and FAF-Drugs (free adsorption distribution, metabolism, excretion (ADME) tox filtering tool). The study showed that the ligands had acceptable toxicity and ADME properties for the inhibition of the 3JUS receptor.
Novel olefinic-centered macroacyclic compounds involving tetrasubstituted 4-hydroxybenzoic acid fragments: Synthesis, structural characterization and comparison of experimental and computational results
(Pergamon-Elsevier Science Ltd, 2015) Er, Mustafa; Degirmencioglu, Ismail; Tahtaci, Hakan
Dialkyl 4,4'-(2-(1,3-bis(4-(alkoxycarbonyl)phenoxy)propan-2-ylidene)propane-1,3-diyl)bis (oxy)dibenzoate 6a,b were synthesized through the reaction of ethene-1,1,2,2,-tetra-yl-tetra methylene tetra bromide 1 with methyl 4-hydroxy benzoate or ethyl 4-hydroxy benzoate 2a,b. In addition, compounds 6a,b were obtained by using the esterification reaction from the reaction compound 5 with methyl and ethyl alcohol in high yields. Compound 4 was synthesized from the reaction of ethene-1,1,2,2,-tetra-yl-tetra methylene tetra bromide 1 with 4-hydroxy benzonitrile 3. The structures of the novel synthesized compounds were confirmed by IR, H-1 NMR, C-13 NMR, COSY, elemental analysis, and mass spectral data. Compound 6b, C42H44O12, was also characterized with additional analysis such as UV-vis, and X-ray spectral techniques. The electronic structure of compound 6b was studied by DFT level 6-31G*(d,p) using X-ray crystallographic data. The results obtained from this study are consistent with the X-ray data. In order to understand the electronic transitions of the compound 6b, time dependent density functional theory (TD-DFT) calculations were carried out. TD-DFT studies showed that the low-energy excitations are consistent with the experimental results. (C) 2014 Elsevier B.V. All rights reserved.
Novel phthalocyanines containing substituted salicyclic hydrazone-1,3-thiazole moieties: Microwave-assisted synthesis, spectroscopic characterization, X-ray structure and thermal characterization
(Elsevier Sci Ltd, 2010) Degirmencioglu, Ismail; Atalay, Esra; Er, Mustafa; Koysal, Yavuz; Isik, Samil; Serbest, Kerim
Novel, metal-free and metallo(Cu, Co, Ni, Zn, Pb and Mn)phthalocyanine compounds were synthesized by exposure to microwave irradiation and the products purified. The newly prepared compounds were characterized using elemental analyses, IR, H-1/C-13 NMR, H-1-H-1 COSY measurements, MS, UV-vis spectroscopy and DTA/TG analysis. The electronic spectra exhibited an intense pi -> pi* transition with characteristic Q and B bands of the phthalocyanine core, as expected. All decomposition products obtained from DTA/TG analysis were identified: it was found that the thermal stability of each phthalocyanine compound followed the order: MnPc < Metal-free < ZnPc < PbPc < CuPc < CoPc < NiPc. (C) 2009 Elsevier Ltd. All rights reserved.
Novel substituted benzothiazole and Imidazo[2,1b][1,3,4]Thiadiazole derivatives: Synthesis, characterization, molecular docking study, and investigation of their in vitro antileishmanial and antibacterial activities
(Elsevier, 2019) Er, Mustafa; Ozer, Arif; Direkel, Sahin; Karakurt, Tuncay; Tahtaci, Hakan
In this study, we synthesized new imidazo[2,1-b][1,3,4]thiadiazole derivatives containing benzothiazole group. To this end, we firstly obtained the benzo[d]thiazol-2-ylthio/oxy acetonitrile compounds (3a,b), the starting materials, in high yields (82% and 87%, respectively). Then, we synthesized the 2-amino-1,3,4-thiadiazole derivatives (4a,b) from the reaction of these nitrile derivatives (3a,b) with thio-semicarbazide in trifluoroacetic acid (TFA) (in yields of 83% and 84%). Finally, we synthesized the imidazo [2,1-b][1,3,4]thiadiazole derivatives (5-24) containing benzothiazole group, which are the target compounds, from reactions of 2-amino-1,3,4-thiadiazole derivatives (4a,b) with phenacyl bromide derivatives (in yields of 53%-73%). All of the compounds synthesized were characterized with H-1 NMR, C-13 NMR, FT-IR, elemental analysis, and mass spectroscopy. Antileishmanial and antibacterial activity tests were applied to the compounds synthesized in the study. It was observed that compound 8 had the highest antileishmanial activity (MIC = 10 000 mu g/mL). Also, compounds 7 and 17 were found to be effective at the highest concentration studied (MIC = 20 000 mu g/mL). In terms of antibacterial activity, compounds 4b and 7 were found to be the most effective compounds against Escherichia coli (MIC = 625 mu g/mL). Theoretical calculations were performed to support the experimental results. To this end, we performed Molecular Docking studies to determine whether or not the compounds (4a, 4b, 7 and 13) optimized with Gaussian09 using the DET/B3LYP/6-31G(d,p) theory, which is a quantum chemical calculation, could be an inhibitor agent for the 2eg7 Escherichia coli protein structure. Also, we investigated the relationship between the calculated HOMO values of these four ligands and docking studies. (C) 2019 Elsevier B.V. All rights reserved.
Novel Substituted Imidazo[2,1-b][1,3,4]Thiadiazole Derivatives: Synthesis, Characterization, Molecular Docking Study, and Investigation of Their In Vitro Antifungal Activities
(Wiley, 2019) Er, Mustafa; Tahtaci, Hakan; Karakurt, Tuncay; Onaran, Abdurrahman
In this study, a new series of substituted imidazo[2,1-b][1,3,4]thiadiazole derivatives were synthesized. To this end, first 2-amino-1,3,4-thiadiazole derivatives (compounds 2a and 2b), the starting materials, were synthesized with high yields (82% and 79%, respectively). Then imidazo[2,1-b][1,3,4]thiadiazole derivatives (4-16), the target compounds, were synthesized from reactions of 2-amino-1,3,4-thiadiazole derivatives (2a and 2b) with 2-bromoacetophenone derivatives (3a-3i) (in yields of 52% to 71%). All of the synthesized compounds were characterized by H-1 NMR, C-13 NMR, Fourier transform infrared, elemental analysis, mass spectroscopy, and X-ray diffraction analysis (compounds 4-12, 14, and 15) techniques. In vitro antifungal activity tests were performed for all of the synthesized compounds. Inhibition zones, percentage of inhibition, minimum fungicidal activity, minimum inhibitory concentration, and lethal dose values of the target compounds were determined against some plant pathogens. According to the results of the biological activity tests, all of the synthesized compounds showed moderate to high levels of antifungal activity. Theoretical calculations were performed to support the experimental results. The geometric parameters of selected compounds (5, 6, and 8) were optimized using the density functional theory B3LYP/6-31G(d) method in the Gaussian 09W package program, and the frontier molecular orbitals (highest occupied molecular orbital-lowest unoccupied molecular orbital) were calculated theoretically. Finally, molecular docking studies were performed for antifungal activity studies of the selected compounds and to determine whether or not these compounds could be inhibitor agents for the 2RKV protein structure.
Redox-Switchable New Phthalocyanines Containing Hydrazono-Thiazole-Carboxylate Fragments: Synthesis, Electrochemical, Spectroelectrochemical and Electrocolorimetric Investigation
(Springer/Plenum Publishers, 2017) Degirmencioglu, Ismail; Er, Mustafa; Bayrak, Riza; Ozkaya, Ali Riza
New phthalonitrile compound with Schiff base, carbothioamide and thiazole moieties as substituents and its corresponding metal-free and metallophthalocyanines (Zn(II), Ni(II), Co(II), and Cu(II)) were synthesized and characterized for the first time. The solubilities of these novel phthalocyanines were high in organic solvents. The redox properties of the compounds have been researched by cyclic voltammetry, square wave voltammetry, controlled-potential coulometry and in situ spectroelectrochemistry in dimethylsulfoxide. The compounds displayed metal and/or phthalocyanine ring-based, generally reversible or quasi-reversible reduction and oxidation processes. The effect of aggregation on the redox behavior of these complexes was also discussed. In general, decreased intensity and broadening in the main Q absorption band and the appearance of a new blue-shifted band confirmed the presence of H-type aggregates in the solutions of the complexes 4, 6 and 8 in DMSO/TBAP. The color changes associated with the redox processes and electrogenerated anionic and cationic redox species were also recorded with in situ electrocolorimetric measurements. In situ UV-vis spectral and associated color changes monitored during the reduction processes of the complexes suggested their applicability in the fields of the electrochemical technologies.
Spectroscopic and theoretical study of 1,2,4-triazole-3-one based salicylaldimine complexes and evaluation of superoxide-scavenging properties
(Elsevier, 2009) Serbest, Kerim; Ozen, Arzu; Unver, Yasemin; Er, Mustafa; Degirmencioglu, Ismail; Sancak, Kemal
Five mononuclear metal complexes of Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) have been synthesized with a triazole-based Schiff base ligand, 4-{[(1E)-(2-hydroxyphenyl)methylene]amino}-5-(2-thienyl-methyl)2,4-dihydro-3H-1,2,4-triazol-3-one. The structure of the compounds have been proposed by elemental analyses, spectroscopic data i.e. IR, H-1 and C-13 NMR, UV-vis, electrospray ionisation mass spectra, molar conductivities and magnetic susceptibility measurements. The molecular structure and vibrational frequencies of the compounds in the ground state has been calculated by density functional using Becke's three-parameter hybrid method with the Lee, Yang and Parr correlation functional methods with the Standard B3LYP/6-31G*(d,p) basis set. The computational frequencies are in good agreement with the experimental results. The superoxide dismutase (SOD) mimetic activity of the complexes have been investigated by utilizing xanthine-xanthine oxidase assay. The results indicate that the Co(II) complex is the most potent SOD mimetic of all synthesized complexes. (C) 2009 Elsevier B.V. All rights reserved.
Structure of (2E)-Ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate Studied by X-ray and DFT Calculations
(Pleiades Publishing Inc, 2017) Ustabas, Resat; Er, Mustafa; Tahtaci, Hakan; Coruh, Ufuk
The molecular structure of (2E)-ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate was determined using X-ray diffraction. The crystals are triclinic: sp. gr. P (1) over bar; Z = 2; the unit cell parameters a = 8.4747(7)angstrom, b = 8.9382(8)angstrom , c = 11.9913(10)angstrom . The title compound has two C-H center dot center dot center dot O type intramolecular hydrogen bonds, one C-H center dot center dot center dot O and one C-H center dot center dot center dot N type intermolecular hydrogen bonds. For theoretical calculations, the molecular structure was investigated by DFT/B3LYP method with 6-311G(d) and 6-311G(d, p) basis sets. The calculated and experumental results (bond lenghts, bond angles, and dihedral angles) were compared with each other. Total energy, dipole moment, and mulliken atomic charges were calculated using two different basis sets.
SYNTHESIS AND CHARACTERIZATION OF NOVEL 1,3-THIAZOLE AND 2-AMINO-1,3,4-THIADIAZOLE DERIVATIVES
(Soc Chemists Technologists Madeconia, 2014) Er, Mustafa; Sahin, Ayse; Tahtaci, Hakan
Thiosemicarbazone derivatives 3a-e were synthesized by the reaction of various aldehydes 1a-e with 4-methyl thiosemicarbazide 2 in 78% to 90% yield. Then, the thiazole moieties of the target materials 5a-e were obtained in high yields (71-93%) using the Hantzsch reaction utilizing thiosemicarbazone derivatives 3a-e with ethyl-2-chloroacetoacetic ester. The substituted nitrile derivatives 7a-e were obtained in moderate to high yield (58-84%) from the reaction of compounds 5a-e with chloroacetonitrile by the nucleophilic aliphatic substitution reaction in the presence of anhydrous potassium carbonate. Finally, substituted 2-amino-1,3,4-thiadiazole compounds 9a-e were obtained in moderate to good yields (51-62%) from the reaction of thiosemicarbazide with substituted nitrile derivatives 7a-e. As a result, compounds that all share a high disposition for biological activities were obtained. The structures of the newly synthesized compounds were confirmed by IR, H-1 NMR, C-13 NMR, elemental analysis, and mass spectrometric techniques.
Synthesis and characterization of novel triazol compounds containing a thiophen ring as potential antifungal agents and the structure of 2-(2-hydroxy-2-p-tolyethyl)-5-(thiophen-2-ylmethyl)-4- (4h-1,2,4-triazol-4-yl)-2h-1,2,4-triazol-3(4h)-one
(2010) Ünver, Yasemin; Dügdü, Esra; Sancak, Kemal; Er, Mustafa; Ustabaş, Reşat
A series of new 4-(3,5-disubstitue-4H-1,2,4-triazol-4-yl)-5-(thiophen-2-yl-methyl)-2H-1,2,4-triazol-3(4H)- ones (3a-c) were obtained by reaction N’-1-ethoxy-2-thiophen-2-yl-ethylydene hydrazino carboxylic acid ethyl ester (1) and 4-amino-4H-1,2,4-triazoles (2). 4-(3,5-disubstitue-4H-1,2,4-triazol-4-yl)-2-(2-oxo-2-arylethyl)- 5-(thiophen-2-yl-methyl)-2H-1,2,4-triazol-3(4H)-ones (4a-e) and ethyl 2-(4-(3,5-disubstitue-4H-1,2,4-triazol- 4-yl)-5-oxo-3-(thiophen-2-ylmethyl)-4,5-dihydro-1,2,4-triazol-1-yl)acetates (6a-c) were obtained by reaction of compounds 3 and bromoacetophenon derivatives and bromo ethylacetate, respectively. Compounds 5a-e were synthesized from the reaction of corresponding compounds 4a-e with NaBH4 . Compounds 7a-c were obtained by the reaction compounds 6 and LiAlH4 . Seventeen new compounds were synthesized and characterized by elemental analyses, IR, $^1 H-$NMR, and $^{13}C$-NMR spectral data. The structure of compound 5d was inferred through IR, $^1 H-, ^{13}C-NMR$, elemental analyses, and X-ray spectral techniques. In addition, the newly synthesized chemicals were screened for their antibacterial and antifungal properties. Among the chemicals tested, 6a and 6b exhibited the highest degree of antifungal activity.
Synthesis and characterization of novel triazol compounds containing a thiophen ring as potential antifungal agents and the structure of 2-(2-hydroxy-2-p-tolyethyl)-5-(thiophen-2-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)-2H-1,2,4-triazol-3(4H)-one
(Tubitak Scientific & Technological Research Council Turkey, 2010) Unver, Yasemin; Dugdu, Esra; Sancak, Kemal; Er, Mustafa; Ustabas, Resat
A series of new 4-(3,5-disubstitue-4H-1,2,4-triazol-4-yl)-5-(thiophen-2-yl-methyl)-2H-1,2,4-triazol-3(4H)-ones (3a-c) were obtained by reaction N'-1-ethoxy-2-thiophen-2-yl-ethylydene hydrazino carboxylic acid ethyl ester (1) and 4-amino-4H-1,2,4-triazoles (2). 4-(3,5-disubstitue-4H-1,2,4-triazol-4-yl)-2-(2-oxo-2-arylethyl)-5-(thiophen-2-yl-methyl)-2H-1,2,4-triazol-3(4H)-ones (4a-e) and ethyl 2-(4-(3,5-disubstitue-4H-1,2,4-triazol-4-yl)-5-oxo-3-(thiophen-2-ylmethyl)-4,5-dihydro-1,2,4-triazol-1-yl) acetates (6a-c) were obtained by reaction of compounds 3 and bromoacetophenon derivatives and bromo ethylacetate, respectively. Compounds 5a-e were synthesized from the reaction of corresponding compounds 4a-e with NaBH4. Compounds 7a-c were obtained by the reaction compounds 6 and LiAlH4. Seventeen new compounds were synthesized and characterized by elemental analyses, IR, H-1-NMR, and C-13-NMR spectral data. The structure of compound 5d was inferred through IR, H-1-, C-13-NMR, elemental analyses, and X-ray spectral techniques. In addition, the newly synthesized chemicals were screened for their antibacterial and antifungal properties. Among the chemicals tested, 6a and 6b exhibited the highest degree of antifungal activity.

Yazar "Er, Mustafa" seçeneğine göre listele

Sayfa Başına Sonuç

Sıralama seçenekleri